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Mineral- and Ion-Specific Effects at Clay–Water Interfaces: Structure, Diffusion, and Hydrodynamics
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2018-08-02 , DOI: 10.1021/acs.jpcc.8b04259 Pauline Simonnin 1, 2 , Virginie Marry 1 , Benoit Noetinger 2 , Carlos Nieto-Draghi 2 , Benjamin Rotenberg 1
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2018-08-02 , DOI: 10.1021/acs.jpcc.8b04259 Pauline Simonnin 1, 2 , Virginie Marry 1 , Benoit Noetinger 2 , Carlos Nieto-Draghi 2 , Benjamin Rotenberg 1
Affiliation
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We use molecular dynamics to investigate how the structure, diffusion, and hydrodynamic properties of clay interfaces with aqueous solutions depend on the nature of the clay, the nature of the counterions, and the salt concentration in the solution. Specifically, we study water-filled nanopores between uncharged (pyrophyllite) and charged (montmorillonite and beidellite, with substitutions located in the octahedral and tetrahedral layers, respectively) clays, with sodium or cesium as counterions, in the absence and in the presence of added salt. We discuss how the balance between solvation and attraction of the cations to the surface results in various distributions between inner- and outer-sphere complexes, and how this influences the dynamics of water near the surface, as well as the hydrodynamic flow in the presence of an external force. In the latter case, the discussion based on mapping the molecular velocity profiles to a continuous description (parabolic Poiseuille flow) shows that the larger effects come from the presence/absence of charge in the mineral, as well as the localization of substitutions within the clay layer. The salt concentration and the nature of the counterions have a comparatively less important impact far from the surface—even though some differences are observed in its close vicinity, which are not properly captured by the continuous description.
中文翻译：
粘土-水界面的矿物和离子特定效应：结构，扩散和流体动力学
我们使用分子动力学来研究粘土与水溶液的界面的结构，扩散和流体动力学特性如何取决于粘土的性质，抗衡离子的性质以及溶液中的盐浓度。具体来说，我们在不存在和存在添加的情况下，研究了钠或铯作为抗衡离子的不带电（叶蜡石）和带电（蒙脱石和贝得石，分别位于八面体和四面体层中的取代基）之间的充水纳米孔。盐。我们讨论了溶剂化与阳离子对表面的吸引之间的平衡如何导致内外层络合物之间的各种分布，以及这如何影响靠近表面的水的动力学以及存在水的情况下的水力流动。外力。在后一种情况下，基于将分子速度分布图映射到连续描述（抛物线Poiseuille流）的讨论表明，较大的影响来自矿物中是否存在电荷以及粘土中取代基的局部化层。盐浓度和抗衡离子的性质对远离表面的影响相对较小，尽管在其近处观察到一些差异，但连续描述无法正确捕获这些差异。
更新日期：2018-08-02
中文翻译：
粘土-水界面的矿物和离子特定效应：结构，扩散和流体动力学
我们使用分子动力学来研究粘土与水溶液的界面的结构，扩散和流体动力学特性如何取决于粘土的性质，抗衡离子的性质以及溶液中的盐浓度。具体来说，我们在不存在和存在添加的情况下，研究了钠或铯作为抗衡离子的不带电（叶蜡石）和带电（蒙脱石和贝得石，分别位于八面体和四面体层中的取代基）之间的充水纳米孔。盐。我们讨论了溶剂化与阳离子对表面的吸引之间的平衡如何导致内外层络合物之间的各种分布，以及这如何影响靠近表面的水的动力学以及存在水的情况下的水力流动。外力。在后一种情况下，基于将分子速度分布图映射到连续描述（抛物线Poiseuille流）的讨论表明，较大的影响来自矿物中是否存在电荷以及粘土中取代基的局部化层。盐浓度和抗衡离子的性质对远离表面的影响相对较小，尽管在其近处观察到一些差异，但连续描述无法正确捕获这些差异。
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